Probucol Impurity 13

CAT: 1299-RM-P184313-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P184313-02Size:25 mg

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CAS Number

40084-31-9

Synonyms

2,6-di-tert-butyl-4-iodophenol

Molecular Formula

C14H21IO

Molecular Weight

332.23

Target Alternative Name

Probucol

Product Name Synonym

2,6-di-tert-butyl-4-iodophenol

Chemical Information

2,6-Di-tert-butyl-4-iodophenol

CAS Number	40084-31-9
PubChem CID	13193501
IUPAC Name	2,6-ditert-butyl-4-iodophenol
Molecular Formula	C14H21IO
Molecular Weight	332.22
XLogP	5.6
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	212

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)I

InChI

InChI=1S/C14H21IO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3

InChIKey

YMQZVMMEASMOCG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 40084-31-9

CID: 13193501

Formula: C14H21IO

MW: 332.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	332.22
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	332.06371
Monoisotopic Mass	332.06371
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	212
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-P32610-01	Probucol Impurity 1
FP27164-01	Probucol